2-chloro-N-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)acetamide

• ChemBase ID: 17049
• Molecular Formular: C10H9ClN2O3
• Molecular Mass: 240.64306
• Monoisotopic Mass: 240.03016984
• SMILES: c12c(cc(cc2)NC(=O)CCl)oc(=O)n1C
• Canonical SMILES: ClCC(=O)Nc1ccc2c(c1)oc(=O)n2C
• InChI: InChI=1S/C10H9ClN2O3/c1-13-7-3-2-6(12-9(14)5-11)4-8(7)16-10(13)15/h2-4H,5H2,1H3,(H,12,14)
• InChIKey: SNGWSYYOWYICSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)acetamide
• Synonyms: 2-Chloro-N-(3-methyl-2-oxo-2,3-dihydro-benzooxazol-6-yl)-acetamide

Database IDs

• MDL Number: MFCD06589815
• PubChem SID: 160980356
• PubChem CID: 3159245

CALCULATED PROPERTIES

• Acid pKa: 13.121418
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9707468
• LogD (pH = 7.4): 0.9707461
• Log P: 0.9707469
• Molar Refractivity: 58.9963 cm^3
• Polarizability: 21.980282 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false